Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MQRNHICNIGGKNVGKPIISFDQVVKRYDDETVLKKVSFEIEQGKFYTLLGPSGCGKTTILRIIAGFTEATEGDIYFEGKRL----NDLPANKRQVNTVFQDYALFPHMNVFDNVAFG-LKIKKMSKSDIEKKVKDALRMVQLPGYEKREISEMSGGQRQRVAIARAIVNEPKVLLLDEPLSALDLKLRTDMQYELRDLQQRLGITFIFVTHDQEEALAMSDEIFVMNKGKIVQSGTPVDIYDEPINHFVADFVGESNIVDGVMIEDNLVEFVGKQFECVDGGMRLNEPVEVVLRPEDLTITTPDKGKLVVTVDTQLFRGVHYEIICYDEQQNEWMVHSTKKAKEGSKVGLAFEPEDIHVMRFNESEEEFDARLDSYEE 3C41 Chain:K ((3-229)) -----------------MIDVHQLKKSFGSLEVLKGINVHIREGEVVVVIGPSGSGKSTFLRCLNLLEDFDEGEIIIDGINLKAKDTNLNKVREEVGMVFQRFNLFPHMTVLNNITLAPMKVRKWPREKAEAKAMELLDKVGLKDKAHAYPDSLSGGQAQRVAIARALAMEPKIMLFDEPTSALDPEMVGEVLSVMKQLANE-GMTMVVVTHEMGFAREVGDRVLFMDGGYIIEEGKPEDLFDRP--------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3C41.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain K - contact count / total energy / energy per contact / energy per residue : 1150 -16859 -14.66 -75.94 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain K : 0.71 3D Compatibility (PKB) : -14.66 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.491

(partial model without unconserved sides chains): PDB file : Tito_3C41.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3C41-query.scw PDB file : Tito_Scwrl_3C41.pdb: